First-Principles Study of Electron Transport Behavior through Porphyrin Molecular Wires
The nonequilibrium Green’s function approach in combination with density-functional theory is used to perform ab inito quantum-mechanical calculations of the electron transport properties of porphyrin oligomers sandwiched between two gold electrodes. The results show that porphyrin oligomers are good candidates for long-range conduction wires. In particular, the decay of conductance of porphyrin oligomers does not follow the exponential relation. The electron transport behavior was analyzed from the molecular projected self-consistent Hamiltonian states and the electron transmission spectra of the molecular junctions.
Yuan Ming Huang
Y. W. Li et al., "First-Principles Study of Electron Transport Behavior through Porphyrin Molecular Wires", Materials Science Forum, Vols. 663-665, pp. 616-619, 2011